2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H13N3O2S2 — CID 113431638

IUPAC2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1nc(-c2cc3c(s2)CCC3)nc1SCC(=O)O
InChIInChI=1S/C12H13N3O2S2/c1-15-12(18-6-10(16)17)13-11(14-15)9-5-7-3-2-4-8(7)19-9/h5H,2-4,6H2,1H3,(H,16,17)
InChIKeyZNKMBNREWIBFJB-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.21
Rot. Bonds4

About 2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 113431638) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID113431638
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1nc(-c2cc3c(s2)CCC3)nc1SCC(=O)O
InChIInChI=1S/C12H13N3O2S2/c1-15-12(18-6-10(16)17)13-11(14-15)9-5-7-3-2-4-8(7)19-9/h5H,2-4,6H2,1H3,(H,16,17)
InChIKeyZNKMBNREWIBFJB-UHFFFAOYSA-N
XLogP2.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 113431638) is 2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1nc(-c2cc3c(s2)CCC3)nc1SCC(=O)O.
What is the InChIKey of 2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZNKMBNREWIBFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-15-12(18-6-10(16)17)13-11(14-15)9-5-7-3-2-4-8(7)19-9/h5H,2-4,6H2,1H3,(H,16,17).
What are the key properties of 2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 295.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 113431638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).